[(2S,3S)-3-(cyclopropylmethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyridazin-4-ylmethanone

C19H22N4O2 — CID 97392053

IUPAC[(2S,3S)-3-(cyclopropylmethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyridazin-4-ylmethanone
SMILESO=C(c1ccnnc1)N1CC[C@H](OCC2CC2)[C@@H]1Cc1ccncc1
InChIInChI=1S/C19H22N4O2/c24-19(16-5-9-21-22-12-16)23-10-6-18(25-13-15-1-2-15)17(23)11-14-3-7-20-8-4-14/h3-5,7-9,12,15,17-18H,1-2,6,10-11,13H2/t17-,18-/m0/s1
InChIKeyQAYCCJNDHNZWCC-ROUUACIJSA-N
MW338.41 g/mol
LogP2.12
Rot. Bonds6

About [(2S,3S)-3-(cyclopropylmethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyridazin-4-ylmethanone

[(2S,3S)-3-(cyclopropylmethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyridazin-4-ylmethanone (PubChem CID 97392053) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is [(2S,3S)-3-(cyclopropylmethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyridazin-4-ylmethanone.

Molecular Properties

Compound Name[(2S,3S)-3-(cyclopropylmethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyridazin-4-ylmethanone
PubChem CID97392053
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name[(2S,3S)-3-(cyclopropylmethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyridazin-4-ylmethanone
SMILESO=C(c1ccnnc1)N1CC[C@H](OCC2CC2)[C@@H]1Cc1ccncc1
InChIInChI=1S/C19H22N4O2/c24-19(16-5-9-21-22-12-16)23-10-6-18(25-13-15-1-2-15)17(23)11-14-3-7-20-8-4-14/h3-5,7-9,12,15,17-18H,1-2,6,10-11,13H2/t17-,18-/m0/s1
InChIKeyQAYCCJNDHNZWCC-ROUUACIJSA-N
XLogP2.12
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(cyclopropylmethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyridazin-4-ylmethanone?
The IUPAC name of [(2S,3S)-3-(cyclopropylmethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyridazin-4-ylmethanone (CID 97392053) is [(2S,3S)-3-(cyclopropylmethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyridazin-4-ylmethanone.
What is the SMILES notation for [(2S,3S)-3-(cyclopropylmethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyridazin-4-ylmethanone?
The canonical SMILES for [(2S,3S)-3-(cyclopropylmethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyridazin-4-ylmethanone is O=C(c1ccnnc1)N1CC[C@H](OCC2CC2)[C@@H]1Cc1ccncc1.
What is the InChIKey of [(2S,3S)-3-(cyclopropylmethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyridazin-4-ylmethanone?
The InChIKey is QAYCCJNDHNZWCC-ROUUACIJSA-N. The full InChI is InChI=1S/C19H22N4O2/c24-19(16-5-9-21-22-12-16)23-10-6-18(25-13-15-1-2-15)17(23)11-14-3-7-20-8-4-14/h3-5,7-9,12,15,17-18H,1-2,6,10-11,13H2/t17-,18-/m0/s1.
What are the key properties of [(2S,3S)-3-(cyclopropylmethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyridazin-4-ylmethanone?
[(2S,3S)-3-(cyclopropylmethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyridazin-4-ylmethanone has a molecular weight of 338.41 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(cyclopropylmethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyridazin-4-ylmethanone is sourced from PubChem (CID 97392053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).